Fig. 5.

Aggregation inhibitors have similar structural features and are predicted to bind similarly. (a) Docked poses of 6 of the 15 molecules that inhibit SOD aggregation. Four of the six molecules (panels 1, 2, 4, and 5; molecules 2, 3, 5, and 7) exhibit a very similar mode of binding. These molecules represent the major class of active molecules found in our assay and bear an aromatic ring that binds in a deep pocket. Panels 3 and 6 (triamcinolone and N6-methyladenosine, respectively) are unlike the other hits and exhibit different modes of binding, although it still binds in the same cavity. (b) An overlay of the hits obtained from screening shows a conserved aromatic moiety at the hydrophobic pocket. The remaining portion of the molecules is more variable.